Quantum Chemistry-Machine Learning Approach for Predicting Properties of Lewis Acid-Lewis Base Adducts.

Synthetic design allowing predictive control of charge transfer and other optoelectronic properties of Lewis acid adducts remains elusive. This challenge must be addressed through complementary methods combining experimental with computational insights from first principles. calculations for optoelectronic properties can be computationally expensive and less straightforward than those sufficient for simple ground-state properties, especially for adducts of large conjugated molecules and Lewis acids.

Tuning Optical Properties of Conjugated Molecules by Lewis Acids: Insights from Electronic Structure Modeling.

Understanding and controlling the optoelectronic properties of organic semiconductors at the molecular level remains a challenge due to the complexity of chemical structures and intermolecular interactions. A common strategy to address this challenge is to utilize both experimental and computational approaches. In this contribution, we show that density functional theory (DFT) calculation is a useful tool to provide insights into the bonding, electron population distribution, and optical transitions of adducts between conjugated molecules and Lewis acids (CM-LA).

Coordination studies of Al-EDTA in aqueous solution.

The degree of aluminum toxicity is based on its complexation with organic ligands. One of these complexes is AlEDTA- (Al = aluminum, EDTA = ethylenediaminetetraacetate), the structure of which in aqueous solution has been debated on the basis of X-ray absorption and NMR measurements with different interpretations proposing different coordination. In addition, there is a lack of consensus regarding the relationship of crystalline AlEDTA- and its geometry in solution.

A nanoscale mechanism of fatigue in ionic solids.

We employ periodic density functional theory to explore the effect of cyclic tensile loading on the behavior of alumina in the threshold region of crack formation. We find evidence for nanoscale fatigue when the alumina lattice is subjected to uniaxial tensile loading and unloading and tensile stresses normal to the applied load. It is possible that such atomic-scale fatigue impacts the durability of ceramics, since the highly ionic bonding requires near-ideal lattice structures in order to maintain cohesive strength.